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<div class="moz-cite-prefix">If you ran as you describe:<br>
<br>
<span class="">runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60</span><br>
<span class="">runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60</span><br>
<br>
The first runsp_lapw should have ran the calculation from cycle 1
up to cycle 60. The second runsp_lapw should have then removed
the broyd files and repeated the same calculation again from cycle
1 up to cycle 60.<br>
<br>
Now, if you had did:<br>
<br>
<span class="">runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60</span><br>
<span class="">runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 -NI</span><br>
<br>
The first runsp_lapw should have ran the calculation from cycle 1
up to cycle 60. The second runsp_lapw should have then kept the
broyd files (because of the -NI) and continued the calculation
from cycle 61 up to cycle 120.<br>
<br>
However, your new description that the energy and charge
convergence are constant in every cycle is much clearer. So, I
now don't think that increasing the maximum number of iterations
will solve your problem.<br>
<br>
Of the few mBJ calculations that I have ran, I don't remember ever
having any problem just doing:<br>
<br>
run[sp]_lapw ... -i 80 (with the default MSR1 in case.inm)<br>
<br>
If I were to encounter a convergence problem, then I would restore
my pre-mBJ calculation and try starting with a few iterations of
PRATT and switch back to MSR1 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07403.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07403.html</a>
]:<br>
<br>
restore_lapw<br>
run[sp]_lapw ... -i 15 (with PRATT in case.inm)<br>
run[sp]_lapw ... -i 80 -NI (with MSR1 in case.inm)<br>
<br>
If the mBJ instructions were written today, maybe PRATT would not
be mentioned in the UG mBJ procedure.<br>
<br>
I believe the PRATT part of the UG mBJ procedure was written back
in the day when MSEC1 was the default (before MSR1 existed) [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03783.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03783.html</a>
]. I suspect that mBJ calculations starting with MSEC1 failed
frequently, such that PRATT for a few iterations was the
workaround to the MSEC1 problem.<br>
<br>
There was one user in the past that reported that they had the
same problem with a mBJ calculation, where the energy and charge
convergence became constant in every cycle: <br>
<br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07150.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07150.html</a><br>
<br>
It looks like it might have been because they used too large of a
mixing greed for PRATT. Since the thread of posts seem to stop,
the user likely solved it by using a smaller (but not too small)
PRATT mixing greed.<br>
<br>
Unfortunately, you did not run the exact command that Prof. Marks
sent and provide the output as it looks like it would have
included information about the mixing parameters that were used
during the calculation.<br>
<br>
On 3/8/2016 9:37 AM, sikander Azam wrote:<br>
</div>
<blockquote
cite="mid:CAK4Azjeag+bf8+FNNcZ6DirHKTJXhYJ49tv7g0uMfUd8DZmncw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear <a moz-do-not-send="true" class=""
href="https://plus.google.com/u/0/115978139881852385108?prsrc=4"
target="_blank"
style="text-decoration:none;font-family:'normal
arial',sans-serif;font-size:16px;line-height:20px">Laurence
Marks</a>
<div>Thanks for your reply, Sir, actually we did mBJ+U
calculations for parent compound. We got the convergence. Then
we produce the vacancies in the parent compound, for that when
we run the mBJ+U we get this problem i.e. the energy is not
converged. </div>
<div>So this is the only worry that why our calculations is not
converging. Firstly we give 60 cycles, then 80, but this also
didn't solve our problem i.e. we didnt got the convergence.</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div><b><font color="#0000ff">Note:</font></b> By <b><font
color="#ff0000">grep :DIS *.scf</font></b> we get
0.21815 0.21815 0.21815 ..........20 times</div>
<div>and by <font color="#ff0000"><b>grep :ENE *.scf</b></font> we
get 0.5014 0.5014 .............................20 times</div>
</div>
<div><br>
</div>
<div>with best regard</div>
<div>Azam</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Mar 8, 2016 at 6:31 AM,
Laurence Marks <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Please run the command below and post the
result; it will provide some information about what is
going on (although it may not answer everything). You can
either run it in a linux shell (under bash) or paste it to
a file (e.g. ~/bin/Check, $WIENROOT/Check or
$WIENROOT/Check_lapw), do a "chmod a+x file" then just do
"Check" (or whatever name you used).
<div><br>
</div>
<div>
<div>tail -n 100000 *.scf $1 | grep -e :ADIST -e :DIR -e
:MV -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT \</div>
<div>-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \</div>
<div>grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \</div>
<div>tail -n 50</div>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote"><span class="">On Tue, Mar 8,
2016 at 8:17 AM, sikander Azam <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:sikander.physicst@gmail.com"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:sikander.physicst@gmail.com">sikander.physicst@gmail.com</a></a>></span>
wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><span class="">
<p dir="ltr">Dear Gavin abin <br>
Thanks Sir for the reply, but I ran it for 60
cycle two times with commands <br>
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60<br>
Regards <br>
Sikander </p>
</span>
<div class="gmail_quote"><span class="">On 8 Mar
2016 14:36, "Gavin Abo" <<a
moz-do-not-send="true"
href="mailto:gsabo@crimson.ua.edu"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a></a>>
wrote:<br type="attribution">
</span>
<div>
<div class="h5">
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px
#ccc solid;padding-left:1ex">
How many cycles did the calculation run for
and what did you set for the maximum number
of iterations (i.e., the number that you set
for the -i option)?<br>
<br>
If you did not use the -i option, just<br>
<br>
run_lapw or runsp_lapw<br>
<br>
The program will run up to 40 cycles by
default.<br>
<br>
It is common for a mBJ calculation to not be
able to reach converge within 40 cycles
[1-3], which is why it suggests during the
running of init_mbj that you increase the
maximum number of interactions. The example
the init_mbj script gives is to set -i to
80:<br>
<br>
run_lapw -i 80 (or runsp_lapw -i 80)<br>
<br>
[1] <a moz-do-not-send="true"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html"
rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html</a><br>
[2] <a moz-do-not-send="true"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html"
rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html</a><br>
[3] <a moz-do-not-send="true"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html"
rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html</a><br>
<br>
On 3/8/2016 3:51 AM, sikander Azam wrote:<br>
<blockquote class="gmail_quote"
style="margin:0 0 0 .8ex;border-left:1px
#ccc solid;padding-left:1ex">
<br>
Dear all<br>
I am doing calculations using mBJ plus U,
but when the calculations complete, I get
that energy is not converged. But when I
check the SCF file I get a constant value
of 0.52341000 for energy convergence and
0.345680000 values for charge convergence.<br>
So I don't understand on the logic. please
help me that what should I do. Should I
continue with these calculations and find
the properties or some one will give me
some suggestions.<br>
Thanks in advance.<br>
Regards<br>
Azam<br>
</blockquote>
</blockquote>
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